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IBS-ZINC02223117

 MMsINC code: MMs01807673
Type: Neutral
Formula: C30H29N3O3
SMILES:   o1c2ncnc(NCCc3cc(OCC)c(OCC)cc3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C30H29N3O3/c1-3-34-24-16-15-21(19-25(24)35-4-2)17-18-31-29-27-26(22-11-7-5-8-12-22)28(23-13-9-6-10-14-23)36-30(27)33-20-32-29/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,31,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.58 g/mol  logS: -10.0114  SlogP: 7.00877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985045  Sterimol/B1: 3.79681  Sterimol/B2: 4.04046  Sterimol/B3: 6.3945
  Sterimol/B4: 6.73734  Sterimol/L: 22.2694 
 
 Surface and Volume Properties
  Accessible surface: 824.087  Positive charged surface: 567.233  Negative charged surface: 252.759  Volume: 478.5
  Hydrophobic surface: 675.094  Hydrophilic surface: 148.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.